Molecular replacement with MOLREPVagin, A. and Teplyakov, A.International Tables for Crystallography (2012). Vol. F,
ch. 13.5,
pp. 364-366
[ doi:10.1107/97809553602060000843 ]
... MOLREP is an automated program for molecular replacement that utilizes a number of original approaches to rotational and translational search and ... Since the first publication describing the program, MOLREP has acquired a variety of features that include weighting of the X-ray ... models, and rigid-body refinement. The program can run in a fully automatic mode using optimized parameters calculated from the ...

Multi-copy searchVagin, A. and Teplyakov, A.International Tables for Crystallography (2012). Vol. F,
Section 13.5.7,
pp. 365-366
[ doi:10.1107/97809553602060000843 ]
... Multi-copy search The MR method has been extended to a simultaneous search for multiple copies of the macromolecule in the unit cell (Vagin & Teplyakov, 2000). The central point of this approach is the construction of a dimer search model from the properly oriented monomers using ...

Positional searchVagin, A. and Teplyakov, A.International Tables for Crystallography (2012). Vol. F,
Section 13.5.6,
p. 365
[ doi:10.1107/97809553602060000843 ]
... 1981). It simultaneously uses all symmetry operators, resulting in a single peak with an improved signal-to-noise ratio which ... the unit cell. In addition, the TF is coupled with a PF to remove false maxima which correspond to interpenetrating molecules. Both the TF and PF allow the incorporation of a second model already placed in the cell. The TF ...

Preparation of the X-ray dataVagin, A. and Teplyakov, A.International Tables for Crystallography (2012). Vol. F,
Section 13.5.4,
pp. 364-365
[ doi:10.1107/97809553602060000843 ]
... advantageous when only low-resolution data are available. In such a case, the estimation of the overall B factor (Bover) from ... the weighting scheme for the X-ray data, MOLREP estimates a number of parameters for the search model. Two of them ... the target protein ([Omega]), are translated into the parameters of a low-pass filter and a high-pass filter (Gonzalez & ...

Program operationVagin, A. and Teplyakov, A.International Tables for Crystallography (2012). Vol. F,
Section 13.5.2,
p. 364
[ doi:10.1107/97809553602060000843 ]
... 13.5.2. Program operation The philosophy behind MOLREP was to provide a tool such that most if not all of the tasks ... organized so that the user can run the program in a dialogue mode. The prompts appear as self-explanatory questions with a choice of possible answers and a list of keywords ...

IntroductionVagin, A. and Teplyakov, A.International Tables for Crystallography (2012). Vol. F,
Section 13.5.1,
p. 364
[ doi:10.1107/97809553602060000843 ]
... further in the future. Traditionally, MR has been implemented as a three-dimensional rotational search followed by a three-dimensional translational search. With recent advances in computing a combined six-dimensional search is becoming feasible; however, to ...